Interaction

curated

Interaction Scheme

Molecule

Methane
methane

c = 1452.0 µM

Host

Cb5
CB5

c = 1390.0 µM

Binding Properties

𝜈 Molecule 1 : 1 Host
Ka = 1610.0 ± 80.0 M-1
Kd =
logKa = 3.21 ± 0.02
T 25.0 °C ≈ 298 K
Energy kJ mol-1 kcal mol-1
ΔG = -18.3 ± 0.12 -4.37 ± 0.03
Comment
single point measurements under consideration of gas solubities in water; no titrations
These are the specifications of the determination of the experimental results.
Detection Method: Direct
Assay Type: Direct Binding Assay
Technique: Nuclear Magnetic Resonance
Nucleus H-1
Detailed information about the solvation.
Solvent System Single Solvent
Solvent Deuterium Oxide
pH 7.0
Please find here information about the dataset this interaction is part of.
Citation:

W. M. Nau, F. Biedermann, A. De Simone, S. He, N. Vankova, L. Zhechkov, T. Heine, R. E. Hoffman, T. T. Duignan, SupraBank 2024, Cavitation energies can outperform dispersion interactions (dataset). https://doi.org/10.34804/supra.20220701455

Link: https://doi.org/10.34804/supra.20220701455
Export: BibTex | RIS | EndNote
Please find here information about the scholarly article describing the results derived from that data.
Citation:

S. He, F. Biedermann, N. Vankova, L. Zhechkov, T. Heine, R. E. Hoffman, A. De Simone, T. T. Duignan, W. M. Nau, Nature Chem 2018, 10, 1252–1257.

Link: https://doi.org/10.1038/s41557-018-0146-0
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Binding Isotherm Simulations

The plot depicts the binding isotherm simulation of a 1:1 interaction of methane (0.012422360248447204 M) and CB5 (0 — 0.024844720496894408 M).